[QE-users] Problem with QE 6.8 and libxc (rvv10-scan)

[Christoph Wolf]

Dear Fabrizio,

Thank you for your reply and help. I tried to compile QE 6.8 with libxc
5.1.7 but this leads to a core dump during execution with
'rvv10-scan'/'MGGA_X_SCAN MGGA_C_SCAN'

     Program PWSCF v.6.8 starts on 21Dec2021 at 13:49: 8
      ...
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  4
     *Segmentation fault (core dumped)*

In a separate folder I compiled using the same procedure with libxc 6.0.0
and the core dump does not happen (but it crashes with the error in my
initial message).

     Estimated max dynamical RAM per process >       3.08 GB
   Using LIBXC version       =    6   0   0
*pw.x: func_info.c:71: xc_func_info_get_ext_params_default_value: Assertion
`number >=0 && number < info->ext_params.n' failed.*

In both cases I compiled libxc and QE with the new intel OneAPI (ifort
version 2021.5.0) and the "manual procedure" (by modifying the make.inc,
the --with-libxc --with-libxc-root etc does not detect 5.1.7 but it does
detect 6.0.0).

Compiling libxc with intel and running the tests does not throw me any
error, so I wonder if I am doing something wrong when compiling QE... Maybe
some sneaky compiler option I have to consider?

I did also try the *TPSS* meta-GGA and that works without any problem (but
I haven't checked if the output is meaningful, at least it did not crash),
so it could be a problem specific to the rvv10-scan...

Best,
Chris
-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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